Geometry & MOs

Info

ID:	127667
PubChem CID:	51010629
Reduced:	O3C13H22 (2)
Stoich.:	A3B13C22 (2)
Weight, g/mol:	169.029442
ΔH_f, kcal/mol:	-333.35
Dipole, Da:	5.89
IP(EA), eV:	-9.83(0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4R)-2-chloro-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@H]([C@H]2CC[C@H](O2)[C@H](C(=O)O[C@H]([C@H]([C@H]3CC[C@H](O3)[C@H](C(=O)O1)C)C)CCC)C)C

DOS

IR

Vibrations